orbencarb_CONF84_octanol

Title:	orbencarb_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367215
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
orbencarb_CONF84_octanol
Cl	-3.406402	-1.248488	1.644168
S	0.749485	-1.285343	-0.763692
O	1.243692	0.583643	1.026822
N	2.861338	0.315797	-0.540739
C	3.680811	1.370467	0.051040
C	3.410996	-0.448827	-1.652720
C	1.688312	0.022646	0.043298
C	4.631117	0.888321	1.133090
C	4.111995	-1.736769	-1.249801
C	-0.774551	-1.208096	0.194971
C	-1.713554	-0.072332	-0.121963
C	-2.956615	-0.011623	0.509339
C	-1.413997	0.945624	-1.021232
C	-3.863341	1.006965	0.263688
C	-2.308107	1.973462	-1.280940
C	-3.535144	2.006869	-0.638224
H	4.242254	1.833791	-0.761086
H	3.022082	2.140223	0.450341
H	2.620219	-0.657714	-2.376875
H	4.112234	0.204865	-2.171036
H	5.380363	0.200100	0.742278
H	5.160613	1.740874	1.560991
H	4.096597	0.389509	1.942116
H	4.984806	-1.543343	-0.627106
H	3.450126	-2.409870	-0.704325
H	4.452874	-2.262047	-2.142902
H	-0.522950	-1.218791	1.256307
H	-1.262154	-2.163963	-0.011999
H	-0.466972	0.932095	-1.544809
H	-4.818372	1.018426	0.771858
H	-2.040414	2.747409	-1.988109
H	-4.240218	2.803726	-0.834538

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.737809
S2	C7	1.800962
S2	C10	1.802134
O3	C7	1.216439
N4	C7	1.342768
N4	C5	1.460845
N4	C6	1.457146
C5	H18	1.088986
C5	H17	1.090613
C5	C8	1.518677
C6	H20	1.089816
C6	C9	1.520703
C6	H19	1.092411
C8	H22	1.091014
C8	H23	1.090435
C8	H21	1.089840
C9	H24	1.089478
C9	H25	1.090266
C9	H26	1.090754
C10	C11	1.507360
C10	H28	1.092829
C10	H27	1.090803
C11	C12	1.395503
C11	C13	1.390918
C12	C14	1.385647
C13	H29	1.082207
C13	C15	1.386842
C14	C16	1.385989
C14	H30	1.081874
C15	H31	1.082008
C15	C16	1.385576
C16	H32	1.081966

Solvation input


CPCM Dielectric	-0.02041436Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1455.39710773	Eh
Nuclear Repulsion	1332.82312596	Eh
Electronic Energy	-2788.22023369	Eh
One Electron Energy	-4644.87925527	Eh
Two Electron Energy	1856.65902158	Eh
Potential Energy	-2906.72187612	Eh
Kinetic Energy	1451.32476839	Eh
Virial Ratio	2.00280595
Dispersion correction	-0.014303440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.84761	-29.45607	1.39154
y	5.83102	-5.51707	0.31395
z	-7.73085	6.19171	-1.53914
μ [Debye]			5.33409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39710773	Eh
Final Single Point Energy	-1455.41141117
CPCM Dielectric	-0.02041436	Eh
Nuclear Repulsion	1332.82312596	Eh
Dispersion correction	-0.014303440	Eh

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